sodium heptane-1-sulfonate hydrate

• ChemBase ID: 103300
• Molecular Formular: C7H17NaO4S
• Molecular Mass: 220.26225
• Monoisotopic Mass: 220.07452431
• SMILES: O.[Na+].CCCCCCCS(=O)(=O)[O-]
• Canonical SMILES: CCCCCCCS(=O)(=O)[O-].O.[Na+]
• InChI: InChI=1S/C7H16O3S.Na.H2O/c1-2-3-4-5-6-7-11(8,9)10;;/h2-7H2,1H3,(H,8,9,10);;1H2/q;+1;/p-1
• InChIKey: XWZCREJRXRKIRQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium heptane-1-sulfonate hydrate
• IUPAC Traditional name: sodium heptane-1-sulfonate hydrate; potassium heptane-1-sulfonate hydrate
• Synonyms: 1-Heptanesulfonic acid sodium salt monohydrate; Sodium 1-heptanesulfonate monohydrate; Sodium 1-heptanesulfonate; 1-HEPTANESULFONIC ACID; Sodium heptane-1-sulfonate hydrate; 1-庚烷磺酸 钠盐 一水合物; 1-庚烷磺酸钠 一水合物; 1-庚烷磺酸钠一水合物

Database IDs

• CAS Number: 22767-50-6; 207300-90-1
• EC Number: 245-210-5
• MDL Number: MFCD00149550
• Beilstein Number: 3731762
• PubChem SID: 24874012; 162091280; 24874014; 24874010
• PubChem CID: 23687711

CALCULATED PROPERTIES

• Acid pKa: -0.5145956
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52687865
• LogD (pH = 7.4): -0.5269769
• Log P: 1.8494207
• Molar Refractivity: 43.2102 cm^3
• Polarizability: 18.168251 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: > 300°C; >300°C
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.06; λ: 230 nm Amax: 0.04; λ: 260 nm Amax: 0.02; λ: 500 nm Amax: 0.02

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; ≥96.0% (T); ≥99.0% (T); 95+%; 99%
• Grade: for ion pair chromatography; puriss.
• Suitability: corresponds to standard for filter test; corresponds to standard for RP gradient test
• Description: anionic
• λ: 10 % in H2O
• Linear Formula: CH3(CH2)5CH2SO3Na · H2O

DETAILS

MP Biomedicals - 02151239

Sodium Salt
Crystalline
Monohydrate
Purity: ~98%
HPLC reagent used for ion-association in analyses of peptides and proteins.

Sigma Aldrich - 51835

Caution
may discolor on storage
Packaging
10, 50, 250 g in poly bottle

REFERENCES

• Bidlingmeyer, B.A., et al., Adv. Chromatogr. (Houston), 14: 435, (1979)